CID 10439744

60166-98-5

Structural Information

Molecular Formula

C₁₄H₁₈I₃N₃O₆

SMILES

C(C(CO)NC(=O)C1=C(C(=C(C(=C1I)N)I)C(=O)NC(CO)CO)I)O

InChI

InChI=1S/C14H18I3N3O6/c15-9-7(13(25)19-5(1-21)2-22)10(16)12(18)11(17)8(9)14(26)20-6(3-23)4-24/h5-6,21-24H,1-4,18H2,(H,19,25)(H,20,26)

InChIKey

FVLWRKHQMFPOQE-UHFFFAOYSA-N

Compound name

5-amino-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 128
Patents: 704.833 Da
Monoisotopic Mass: -0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	705.840276	211.8
[M+Na]+	727.822218	196.6
[M-H]-	703.825724	199.9
[M+NH4]+	722.866823	208.2
[M+K]+	743.796158	210.3
[M+H-H2O]+	687.830260	198.5
[M+HCOO]-	749.831201	212.2
[M+CH3COO]-	763.846851	243.0
[M+Na-2H]-	725.807666	189.3
[M]+	704.83245142	203.9
[M]-	704.83354858	203.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe